2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C30H23FN6O2 — CID 139529659

About 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529659) has the molecular formula C30H23FN6O2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 139529659
• Molecular Formula: C30H23FN6O2
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3cccnc3)[nH]c2n1
• InChI: InChI=1S/C30H23FN6O2/c31-23-12-19(16-6-7-16)11-17-8-10-37(29(39)26(17)23)25-5-1-4-20(22(25)15-38)27-21-13-24(18-3-2-9-33-14-18)34-28(21)36-30(32)35-27/h1-5,8-14,16,38H,6-7,15H2,(H3,32,34,35,36)
• InChIKey: QKYCGTAINHHWEB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529659) is 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3cccnc3)[nH]c2n1.

What is the InChIKey of 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is QKYCGTAINHHWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O2/c31-23-12-19(16-6-7-16)11-17-8-10-37(29(39)26(17)23)25-5-1-4-20(22(25)15-38)27-21-13-24(18-3-2-9-33-14-18)34-28(21)36-30(32)35-27/h1-5,8-14,16,38H,6-7,15H2,(H3,32,34,35,36).

What are the key properties of 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 518.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).